(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid

C23H31F4NO6 — CID 155282521

About (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid

(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 155282521) has the molecular formula C23H31F4NO6 and a molecular weight of 493.49 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid
• PubChem CID: 155282521
• Molecular Formula: C23H31F4NO6
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.21
• IUPAC Name: (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C23H31F4NO6/c1-21(2,3)34-20(32)28(6)16(13-22(4,5)24)19(31)33-17(18(29)30)12-9-14-7-10-15(11-8-14)23(25,26)27/h7-8,10-11,16-17H,9,12-13H2,1-6H3,(H,29,30)/t16-,17+/m0/s1
• InChIKey: HCRLSBAAQBSPAI-DLBZAZTESA-N
• XLogP: 5.01
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid?

The IUPAC name of (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid (CID 155282521) is (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid.

What is the SMILES notation for (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid?

The canonical SMILES for (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid?

The InChIKey is HCRLSBAAQBSPAI-DLBZAZTESA-N. The full InChI is InChI=1S/C23H31F4NO6/c1-21(2,3)34-20(32)28(6)16(13-22(4,5)24)19(31)33-17(18(29)30)12-9-14-7-10-15(11-8-14)23(25,26)27/h7-8,10-11,16-17H,9,12-13H2,1-6H3,(H,29,30)/t16-,17+/m0/s1.

What are the key properties of (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid?

(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 493.49 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-4-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 155282521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).